Band Gap Engineering of Cu2ZnSnX4 (X = S, Se and Te) Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials

Abstract—The structural and electronic properties of Cu2ZnSnX4 (X = S, Se and Te) with a tetrahedral coordinated stannite structure have been investigated using first-principles calculations. The optimized lattice constants, anion displacement u, tetragonal distortion parameter η, band gap, density of states and bulk modulus values are reported. The PBE-GGA, modified Becke- Johnson exchange potential (TBmBJ) and mBJ+U potentials are used to calculate the electronic properties of Cu based quaternary semiconductors Cu2ZnSnX4 (X = S, Se and Te) and thus the results for the band gap and other electronic properties such as Total Density of States (TDOS) and Partial Density of States (PDOS) are analyzed in detail. Also the results obtained using TB-mBJ and mBJ+U potential are compared with the standard local density and Generalized Gradient Approximation (GGA). The comparison shows that the results obtained by TB-mBJ are still underestimating the experimental results. This explains the inadequacy of TB-mBJ potential for semiconductors with strongly delocalized d electrons. Thus in this paper an on-site Coulomb U is incorporated within mBJ potential (mBJ + U) which leads to a better description of the pd hybridization and therefore the band gap which is very much comparable with the experimental results.

Index Terms—Cu2-II-IV-VI4 (X = S, Se and Te), band structure, TB-mBJ potential, mBJ+U, Cu-based semiconductor; importance of d-orbitals.

J. Bhavani is with the Department of Physics, Ethiraj College for Women, Tamilnadu, Chennai, India (e-mail: bhavanishiva24@gmail.com).
Rita John is with Department of Theoretical Physics, University of Madras, Guindy Campus, Tamilnadu, Chennai, India (e-mail: rita.john@unom.ac.in).

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Cite: J. Bhavani and Rita John, "Band Gap Engineering of Cu2ZnSnX4 (X = S, Se and Te) Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials," International Journal of Materials, Mechanics and Manufacturing vol. 8, no. 1, pp. 5-11, 2020.

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